Alternatives and similar repositories for notebook

Users that are interested in notebook are comparing it to the libraries listed below

• zhenglz / OnionNet-SFCT
  Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term
  ☆29Updated last year
• quantaosun / FEP-Minus
  Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus ide…
  ☆23Updated last year
• chembl / compound_target_pairs_dataset
  Automatic extraction of interacting compound-target pairs from ChEMBL.
  ☆20Updated 2 months ago
• rochoa85 / dockECR
  dockECR: open consensus docking and ranking protocol for virtual screening of small molecules
  ☆26Updated 4 years ago
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆25Updated 3 years ago
• mungpeter / Structure-Based_docking
  Scripts to do docking, single virtual screening, and etc.
  ☆21Updated 2 years ago
• Vfold-RNA / RLDOCK
  ☆33Updated last year
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆46Updated 4 years ago
• tevang / tutorials
  Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.
  ☆35Updated 4 years ago
• YuYaoYang2333 / SyntaLinker
  Automatic Fragment Linking with Deep Conditional Transformer Neural Networks
  ☆55Updated 3 years ago
• MolecularAI / Lib-INVENT-dataset
  ☆22Updated 2 years ago
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆55Updated 2 years ago
• gaoqiweng / PROTAC-Model
  Integrative modeling of PROTAC-mediated ternary complex
  ☆28Updated 3 years ago
• oxpig / DEVELOP
  ☆56Updated last year
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆45Updated 3 years ago
• oxpig / MolSnapper
  ☆52Updated 7 months ago
• yydiao1025 / MacFrag
  ☆29Updated 2 years ago
• pfizer-opensource / transform-molecules
  ☆17Updated 2 years ago
• tiejundong / FlexPose
  FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.
  ☆54Updated last year
• sun-heqi / MultiPPIMI
  A deep learning framework for predicting interactions between protein-protein interaction targets and modulators
  ☆14Updated 2 years ago
• iipharma / transpharmer-repo
  ☆41Updated 8 months ago
• molML / traversing_chem_space
  Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …
  ☆28Updated last year
• xuhuihuang / featuredock
  FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer
  ☆37Updated last year
• hnlab / BindingNet
  ☆26Updated last year
• LBC-LNBio / parKVFinder
  parKVFinder: thread-level parallel KVFinder
  ☆15Updated 7 months ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆56Updated 3 years ago
• MarcMoesser / Protein-Ligand-Interaction-Graphs
  ☆39Updated 2 years ago
• quantaosun / NAMD-FEP
  Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…
  ☆26Updated last month
• zchwang / DeepRMSD-Vina_Optimization
  DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.
  ☆43Updated last year
• MolecularAI / DockStreamCommunity
  ☆27Updated 2 years ago